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

C21H26N4O5S — CID 25445582

IUPAC(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-16-4-10-20(11-5-16)31(29,30)24-13-3-12-23(14-15-24)17(2)21(26)22-18-6-8-19(9-7-18)25(27)28/h4-11,17H,3,12-15H2,1-2H3,(H,22,26)/t17-/m1/s1
InChIKeyVFIMXRXHFQPNHJ-QGZVFWFLSA-N
MW446.53 g/mol
LogP2.63
Rot. Bonds6

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

(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 25445582) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
PubChem CID25445582
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-16-4-10-20(11-5-16)31(29,30)24-13-3-12-23(14-15-24)17(2)21(26)22-18-6-8-19(9-7-18)25(27)28/h4-11,17H,3,12-15H2,1-2H3,(H,22,26)/t17-/m1/s1
InChIKeyVFIMXRXHFQPNHJ-QGZVFWFLSA-N
XLogP2.63
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 41155429
(2R)-N-cyclopentyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 30796038
N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 18094837
(2R)-2-piperazin-1-yl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 172616564
N-(3-cyanophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4969649
(2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide
CID 95334760
(2R)-N-(3-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 8742773
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)propanamide
CID 18284057
N-(4-bromophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 4824621

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide (CID 25445582) is (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide is Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is VFIMXRXHFQPNHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-16-4-10-20(11-5-16)31(29,30)24-13-3-12-23(14-15-24)17(2)21(26)22-18-6-8-19(9-7-18)25(27)28/h4-11,17H,3,12-15H2,1-2H3,(H,22,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide?
(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 446.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 25445582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).