tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

C43H47N3O4S — CID 139944148

IUPACtert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3cccc(-c4ccccc4)c3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C43H47N3O4S/c1-43(2,3)50-42(47)46(40-16-8-5-9-17-40)32-34-21-25-38(26-22-34)37-23-19-33(20-24-37)30-45(31-35-12-11-27-44-29-35)51(48,49)41-18-10-15-39(28-41)36-13-6-4-7-14-36/h4,6-7,10-15,18-29,40H,5,8-9,16-17,30-32H2,1-3H3
InChIKeyKPIAGEHCAKSSCP-UHFFFAOYSA-N
MW701.93 g/mol
LogP9.88
Rot. Bonds11

About tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139944148) has the molecular formula C43H47N3O4S and a molecular weight of 701.93 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID139944148
Molecular FormulaC43H47N3O4S
Molecular Weight701.93 g/mol
Exact Mass701.33
IUPAC Nametert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3cccc(-c4ccccc4)c3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C43H47N3O4S/c1-43(2,3)50-42(47)46(40-16-8-5-9-17-40)32-34-21-25-38(26-22-34)37-23-19-33(20-24-37)30-45(31-35-12-11-27-44-29-35)51(48,49)41-18-10-15-39(28-41)36-13-6-4-7-14-36/h4,6-7,10-15,18-29,40H,5,8-9,16-17,30-32H2,1-3H3
InChIKeyKPIAGEHCAKSSCP-UHFFFAOYSA-N
XLogP9.88
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.93
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943897
N-[5-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 139943766
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944151
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139944028
tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate
CID 58276503
2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 118689988
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
CID 19593183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (CID 139944148) is tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3cccc(-c4ccccc4)c3)cc2)cc1)C1CCCCC1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is KPIAGEHCAKSSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N3O4S/c1-43(2,3)50-42(47)46(40-16-8-5-9-17-40)32-34-21-25-38(26-22-34)37-23-19-33(20-24-37)30-45(31-35-12-11-27-44-29-35)51(48,49)41-18-10-15-39(28-41)36-13-6-4-7-14-36/h4,6-7,10-15,18-29,40H,5,8-9,16-17,30-32H2,1-3H3.
What are the key properties of tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 701.93 g/mol, XLogP of 9.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139944148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).