4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline

C18H24N4O4S2 — CID 133274866

IUPAC4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
SMILESCc1nc(CN(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C18H24N4O4S2/c1-14-19-15(13-27-14)12-20(2)17-8-7-16(11-18(17)22(23)24)28(25,26)21-9-5-3-4-6-10-21/h7-8,11,13H,3-6,9-10,12H2,1-2H3
InChIKeyKFFDTLBBYLVRAS-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.56
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline

4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline (PubChem CID 133274866) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
PubChem CID133274866
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
SMILESCc1nc(CN(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C18H24N4O4S2/c1-14-19-15(13-27-14)12-20(2)17-8-7-16(11-18(17)22(23)24)28(25,26)21-9-5-3-4-6-10-21/h7-8,11,13H,3-6,9-10,12H2,1-2H3
InChIKeyKFFDTLBBYLVRAS-UHFFFAOYSA-N
XLogP3.56
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
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3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
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N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
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N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133308611
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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline (CID 133274866) is 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline is Cc1nc(CN(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is KFFDTLBBYLVRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-14-19-15(13-27-14)12-20(2)17-8-7-16(11-18(17)22(23)24)28(25,26)21-9-5-3-4-6-10-21/h7-8,11,13H,3-6,9-10,12H2,1-2H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 424.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 133274866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).