N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

C22H27N3O5S — CID 55393995

IUPACN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCOc1ccc(CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-30-19-9-5-17(6-10-19)16-24(18-7-8-18)21-12-11-20(15-22(21)25(26)27)31(28,29)23-13-3-2-4-14-23/h5-6,9-12,15,18H,2-4,7-8,13-14,16H2,1H3
InChIKeyXGQLZJRGALNZOV-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.95
Rot. Bonds8

About N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 55393995) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID55393995
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCOc1ccc(CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-30-19-9-5-17(6-10-19)16-24(18-7-8-18)21-12-11-20(15-22(21)25(26)27)31(28,29)23-13-3-2-4-14-23/h5-6,9-12,15,18H,2-4,7-8,13-14,16H2,1H3
InChIKeyXGQLZJRGALNZOV-UHFFFAOYSA-N
XLogP3.95
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
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

1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 55393971
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9182354
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55340942
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
2,6-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitropyridin-4-amine
CID 177200425
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1448179

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 55393995) is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is COc1ccc(CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is XGQLZJRGALNZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-30-19-9-5-17(6-10-19)16-24(18-7-8-18)21-12-11-20(15-22(21)25(26)27)31(28,29)23-13-3-2-4-14-23/h5-6,9-12,15,18H,2-4,7-8,13-14,16H2,1H3.
What are the key properties of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 445.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 55393995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).