(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol

C22H29N3O5S — CID 96521916

IUPAC(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol
SMILESCN(c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])[C@H](CCO)c1ccccc1
InChIInChI=1S/C22H29N3O5S/c1-23(20(13-16-26)18-9-5-4-6-10-18)21-12-11-19(17-22(21)25(27)28)31(29,30)24-14-7-2-3-8-15-24/h4-6,9-12,17,20,26H,2-3,7-8,13-16H2,1H3/t20-/m1/s1
InChIKeyLJWLOZTWGBJWLR-HXUWFJFHSA-N
MW447.56 g/mol
LogP3.72
Rot. Bonds8

About (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol

(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol (PubChem CID 96521916) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol
PubChem CID96521916
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol
SMILESCN(c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])[C@H](CCO)c1ccccc1
InChIInChI=1S/C22H29N3O5S/c1-23(20(13-16-26)18-9-5-4-6-10-18)21-12-11-19(17-22(21)25(27)28)31(29,30)24-14-7-2-3-8-15-24/h4-6,9-12,17,20,26H,2-3,7-8,13-16H2,1H3/t20-/m1/s1
InChIKeyLJWLOZTWGBJWLR-HXUWFJFHSA-N
XLogP3.72
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.72
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

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3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
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2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
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2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4620773
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9182354
2-(N-ethyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
CID 55346728
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
N-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol?
The IUPAC name of (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol (CID 96521916) is (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol.
What is the SMILES notation for (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol?
The canonical SMILES for (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol is CN(c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])[C@H](CCO)c1ccccc1.
What is the InChIKey of (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol?
The InChIKey is LJWLOZTWGBJWLR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-23(20(13-16-26)18-9-5-4-6-10-18)21-12-11-19(17-22(21)25(27)28)31(29,30)24-14-7-2-3-8-15-24/h4-6,9-12,17,20,26H,2-3,7-8,13-16H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol?
(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol has a molecular weight of 447.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol is sourced from PubChem (CID 96521916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).