(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium

C17H21ClN3O3S+ — CID 2657461

IUPAC(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+](C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3S/c1-12(21(2)11-13-3-5-14(18)6-4-13)17(22)20-15-7-9-16(10-8-15)25(19,23)24/h3-10,12H,11H2,1-2H3,(H,20,22)(H2,19,23,24)/p+1/t12-/m0/s1
InChIKeyZTPIRWHRNHTPBU-LBPRGKRZSA-O
MW382.89 g/mol
LogP1.03
Rot. Bonds6

About (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium

(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium (PubChem CID 2657461) has the molecular formula C17H21ClN3O3S+ and a molecular weight of 382.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
PubChem CID2657461
Molecular FormulaC17H21ClN3O3S+
Molecular Weight382.89 g/mol
Exact Mass382.10
IUPAC Name(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+](C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3S/c1-12(21(2)11-13-3-5-14(18)6-4-13)17(22)20-15-7-9-16(10-8-15)25(19,23)24/h3-10,12H,11H2,1-2H3,(H,20,22)(H2,19,23,24)/p+1/t12-/m0/s1
InChIKeyZTPIRWHRNHTPBU-LBPRGKRZSA-O
XLogP1.03
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 8915940
(2R)-N-(4-sulfamoylphenyl)-2-[(4-sulfamoylphenyl)methylamino]propanamide
CID 2455935
3-(4-chlorophenyl)-N-(4-sulfamoylphenyl)propanamide
CID 19220922
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003362
2-(3-chloro-4-fluoroanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912001
2-methyl-3-(methylamino)-N-(4-sulfamoylphenyl)propanamide
CID 79195981
(2S)-2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 41095619
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 41374475
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2639592
(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 8517596

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium?
The IUPAC name of (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium (CID 2657461) is (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium.
What is the SMILES notation for (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium?
The canonical SMILES for (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium is C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+](C)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium?
The InChIKey is ZTPIRWHRNHTPBU-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H20ClN3O3S/c1-12(21(2)11-13-3-5-14(18)6-4-13)17(22)20-15-7-9-16(10-8-15)25(19,23)24/h3-10,12H,11H2,1-2H3,(H,20,22)(H2,19,23,24)/p+1/t12-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium?
(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium has a molecular weight of 382.89 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium is sourced from PubChem (CID 2657461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).