(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide

C23H31N3O4S — CID 26709367

IUPAC(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-5-11-22(12-6-18)31(28,29)26-14-4-13-25(15-16-26)19(2)23(27)24-17-20-7-9-21(30-3)10-8-20/h5-12,19H,4,13-17H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyRXCXKUOXKSVDDE-LJQANCHMSA-N
MW445.59 g/mol
LogP2.40
Rot. Bonds7

About (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide

(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide (PubChem CID 26709367) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
PubChem CID26709367
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-5-11-22(12-6-18)31(28,29)26-14-4-13-25(15-16-26)19(2)23(27)24-17-20-7-9-21(30-3)10-8-20/h5-12,19H,4,13-17H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyRXCXKUOXKSVDDE-LJQANCHMSA-N
XLogP2.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-benzyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2471637
N-[(4-methoxyphenyl)methyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 166434953
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 9493027
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 31873600
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 1439182
N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide
CID 42926159
2-[(4-methoxyphenyl)methylamino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 1429409
(2R)-N-cyclopentyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 30796038
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20919077
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 40819018

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The IUPAC name of (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide (CID 26709367) is (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide is COc1ccc(CNC(=O)[C@@H](C)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The InChIKey is RXCXKUOXKSVDDE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-5-11-22(12-6-18)31(28,29)26-14-4-13-25(15-16-26)19(2)23(27)24-17-20-7-9-21(30-3)10-8-20/h5-12,19H,4,13-17H2,1-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide has a molecular weight of 445.59 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 26709367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).