4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline

C16H16N2O4S — CID 68870552

IUPAC4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1NCC1CC1
InChIInChI=1S/C16H16N2O4S/c19-18(20)16-10-14(8-9-15(16)17-11-12-6-7-12)23(21,22)13-4-2-1-3-5-13/h1-5,8-10,12,17H,6-7,11H2
InChIKeyAZZUMDGUBWPIFB-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.25
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline

4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline (PubChem CID 68870552) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
PubChem CID68870552
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1NCC1CC1
InChIInChI=1S/C16H16N2O4S/c19-18(20)16-10-14(8-9-15(16)17-11-12-6-7-12)23(21,22)13-4-2-1-3-5-13/h1-5,8-10,12,17H,6-7,11H2
InChIKeyAZZUMDGUBWPIFB-UHFFFAOYSA-N
XLogP3.25
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide
CID 57208524
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 79526020
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
CID 139465701

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline?
The IUPAC name of 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline (CID 68870552) is 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline?
The canonical SMILES for 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1NCC1CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline?
The InChIKey is AZZUMDGUBWPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-18(20)16-10-14(8-9-15(16)17-11-12-6-7-12)23(21,22)13-4-2-1-3-5-13/h1-5,8-10,12,17H,6-7,11H2.
What are the key properties of 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline?
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline has a molecular weight of 332.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline is sourced from PubChem (CID 68870552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).