N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide

C20H24FN3O6S2 — CID 40975220

IUPACN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C20H24FN3O6S2/c1-13-8-14(2)12-23(11-13)32(29,30)17-5-7-19(20(10-17)24(25)26)22-31(27,28)16-4-6-18(21)15(3)9-16/h4-7,9-10,13-14,22H,8,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyCXUNFZQGGUNGSO-KBPBESRZSA-N
MW485.56 g/mol
LogP3.51
Rot. Bonds6

About N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide

N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 40975220) has the molecular formula C20H24FN3O6S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID40975220
Molecular FormulaC20H24FN3O6S2
Molecular Weight485.56 g/mol
Exact Mass485.11
IUPAC NameN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C20H24FN3O6S2/c1-13-8-14(2)12-23(11-13)32(29,30)17-5-7-19(20(10-17)24(25)26)22-31(27,28)16-4-6-18(21)15(3)9-16/h4-7,9-10,13-14,22H,8,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyCXUNFZQGGUNGSO-KBPBESRZSA-N
XLogP3.51
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.51
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

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-(furan-2-yl)ethyl]-2-nitroaniline
CID 9026431
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 98674097
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63239382
4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
CID 42962412
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium
CID 9182271
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-fluoro-3-nitrophenyl)sulfonylazetidin-3-amine
CID 65244416
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide (CID 40975220) is N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])ccc1F.
What is the InChIKey of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is CXUNFZQGGUNGSO-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24FN3O6S2/c1-13-8-14(2)12-23(11-13)32(29,30)17-5-7-19(20(10-17)24(25)26)22-31(27,28)16-4-6-18(21)15(3)9-16/h4-7,9-10,13-14,22H,8,11-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 485.56 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 40975220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).