N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide

C27H31N3O3S — CID 91604228

IUPACN-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3ccccc3c2)cccc1C(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C27H31N3O3S/c1-20-25(27(31)30-15-5-14-29(16-17-30)19-21-10-11-21)8-4-9-26(20)28-34(32,33)24-13-12-22-6-2-3-7-23(22)18-24/h2-4,6-9,12-13,18,21,28H,5,10-11,14-17,19H2,1H3
InChIKeyJALBNHIDBKQBSE-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.51
Rot. Bonds6

About N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide

N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide (PubChem CID 91604228) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide
PubChem CID91604228
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3ccccc3c2)cccc1C(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C27H31N3O3S/c1-20-25(27(31)30-15-5-14-29(16-17-30)19-21-10-11-21)8-4-9-26(20)28-34(32,33)24-13-12-22-6-2-3-7-23(22)18-24/h2-4,6-9,12-13,18,21,28H,5,10-11,14-17,19H2,1H3
InChIKeyJALBNHIDBKQBSE-UHFFFAOYSA-N
XLogP4.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(pyrrolidine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 1095030
[4-(cyclopropylmethyl)piperazin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829563
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
CID 55955194
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55956476
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812
N-[2-methyl-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 41368481
N-[5-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]-1,3-benzodioxole-5-sulfonamide
CID 10254185
N-[2-(azepane-1-carbonyl)phenyl]-6-methoxynaphthalene-2-sulfonamide
CID 100525119
4-methyl-N-[2-methyl-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 41368483
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
N-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 10320106
ethyl 4-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 17311460

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide (CID 91604228) is N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide is Cc1c(NS(=O)(=O)c2ccc3ccccc3c2)cccc1C(=O)N1CCCN(CC2CC2)CC1.
What is the InChIKey of N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide?
The InChIKey is JALBNHIDBKQBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-20-25(27(31)30-15-5-14-29(16-17-30)19-21-10-11-21)8-4-9-26(20)28-34(32,33)24-13-12-22-6-2-3-7-23(22)18-24/h2-4,6-9,12-13,18,21,28H,5,10-11,14-17,19H2,1H3.
What are the key properties of N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide?
N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide has a molecular weight of 477.63 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 91604228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).