4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide

C17H16FN5O4S — CID 25372695

IUPAC4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
SMILESCn1ccnc1[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H16FN5O4S/c1-22-9-8-20-17(22)16(11-2-4-12(18)5-3-11)21-14-7-6-13(28(19,26)27)10-15(14)23(24)25/h2-10,16,21H,1H3,(H2,19,26,27)/t16-/m0/s1
InChIKeyLDRXVLBSIVDRPN-INIZCTEOSA-N
MW405.41 g/mol
LogP2.32
Rot. Bonds6

About 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide

4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 25372695) has the molecular formula C17H16FN5O4S and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
PubChem CID25372695
Molecular FormulaC17H16FN5O4S
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
SMILESCn1ccnc1[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H16FN5O4S/c1-22-9-8-20-17(22)16(11-2-4-12(18)5-3-11)21-14-7-6-13(28(19,26)27)10-15(14)23(24)25/h2-10,16,21H,1H3,(H2,19,26,27)/t16-/m0/s1
InChIKeyLDRXVLBSIVDRPN-INIZCTEOSA-N
XLogP2.32
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 25358543
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625824
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 26076514
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24541735
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide
CID 47520078
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]hydrazine
CID 105192712

Frequently Asked Questions

What is the IUPAC name of 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide (CID 25372695) is 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide is Cn1ccnc1[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is LDRXVLBSIVDRPN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16FN5O4S/c1-22-9-8-20-17(22)16(11-2-4-12(18)5-3-11)21-14-7-6-13(28(19,26)27)10-15(14)23(24)25/h2-10,16,21H,1H3,(H2,19,26,27)/t16-/m0/s1.
What are the key properties of 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide?
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 405.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 25372695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).