N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide

C39H46ClN2O3S+ — CID 89247170

IUPACN-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
SMILESCc1cc(C)cc(C[N+]2(CCCCN(Cc3ccc4c(c3)OCCC3C[C@H]43)S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCC2)c1
InChIInChI=1S/C39H46ClN2O3S/c1-28-19-29(2)21-31(20-28)27-42(16-5-6-17-42)15-4-3-14-41(26-30-7-12-37-38-25-34(38)13-18-45-39(37)22-30)46(43,44)36-11-9-32-23-35(40)10-8-33(32)24-36/h7-12,19-24,34,38H,3-6,13-18,25-27H2,1-2H3/q+1/t34?,38-/m0/s1
InChIKeySOPVRDNJKPILCN-GJZOKPFYSA-N
MW658.33 g/mol
LogP8.78
Rot. Bonds11

About N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide

N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide (PubChem CID 89247170) has the molecular formula C39H46ClN2O3S+ and a molecular weight of 658.33 g/mol. Its IUPAC name is N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
PubChem CID89247170
Molecular FormulaC39H46ClN2O3S+
Molecular Weight658.33 g/mol
Exact Mass657.29
IUPAC NameN-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
SMILESCc1cc(C)cc(C[N+]2(CCCCN(Cc3ccc4c(c3)OCCC3C[C@H]43)S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCC2)c1
InChIInChI=1S/C39H46ClN2O3S/c1-28-19-29(2)21-31(20-28)27-42(16-5-6-17-42)15-4-3-14-41(26-30-7-12-37-38-25-34(38)13-18-45-39(37)22-30)46(43,44)36-11-9-32-23-35(40)10-8-33(32)24-36/h7-12,19-24,34,38H,3-6,13-18,25-27H2,1-2H3/q+1/t34?,38-/m0/s1
InChIKeySOPVRDNJKPILCN-GJZOKPFYSA-N
XLogP8.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.33
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide with MolForge

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Related Compounds

5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide
CID 59780734
4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium
CID 59780870
2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide
CID 157076055
4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159925451
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
CID 89247250
4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159514290
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-cyclopentylacetamide
CID 1072746
N-(5-chloro-2-methylphenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069224
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[4-(diethylamino)butyl]naphthalene-2-sulfonamide
CID 71068261
N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260229
2-[4-[(4-chlorophenyl)sulfonylamino]-3,4-dihydro-2H-chromen-7-yl]acetic acid
CID 19840494

Frequently Asked Questions

What is the IUPAC name of N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide (CID 89247170) is N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide is Cc1cc(C)cc(C[N+]2(CCCCN(Cc3ccc4c(c3)OCCC3C[C@H]43)S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCC2)c1.
What is the InChIKey of N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide?
The InChIKey is SOPVRDNJKPILCN-GJZOKPFYSA-N. The full InChI is InChI=1S/C39H46ClN2O3S/c1-28-19-29(2)21-31(20-28)27-42(16-5-6-17-42)15-4-3-14-41(26-30-7-12-37-38-25-34(38)13-18-45-39(37)22-30)46(43,44)36-11-9-32-23-35(40)10-8-33(32)24-36/h7-12,19-24,34,38H,3-6,13-18,25-27H2,1-2H3/q+1/t34?,38-/m0/s1.
What are the key properties of N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide?
N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide has a molecular weight of 658.33 g/mol, XLogP of 8.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8bS)-1a,2,3,8b-tetrahydro-1H-cyclopropa[d][1]benzoxepin-6-yl]methyl]-6-chloro-N-[4-[1-[(3,5-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]butyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 89247170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).