(2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid

C25H27ClN3O5S+ — CID 90874970

IUPAC(2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)C1(NC(=O)Nc2ccc(Cl)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C25H26ClN3O5S/c1-18-6-5-17-29(18,24(31)32)35(33,34)25(28-23(30)27-22-11-9-21(26)10-12-22)15-13-20(14-16-25)19-7-3-2-4-8-19/h2-4,7-15,18H,5-6,16-17H2,1H3,(H2-,27,28,30,31,32)/p+1/t18-,25?,29?/m1/s1
InChIKeyIMFDORJVHYNXSH-LKOYAEMGSA-O
MW517.03 g/mol
LogP5.21
Rot. Bonds5

About (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 90874970) has the molecular formula C25H27ClN3O5S+ and a molecular weight of 517.03 g/mol. Its IUPAC name is (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID90874970
Molecular FormulaC25H27ClN3O5S+
Molecular Weight517.03 g/mol
Exact Mass516.14
IUPAC Name(2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)C1(NC(=O)Nc2ccc(Cl)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C25H26ClN3O5S/c1-18-6-5-17-29(18,24(31)32)35(33,34)25(28-23(30)27-22-11-9-21(26)10-12-22)15-13-20(14-16-25)19-7-3-2-4-8-19/h2-4,7-15,18H,5-6,16-17H2,1H3,(H2-,27,28,30,31,32)/p+1/t18-,25?,29?/m1/s1
InChIKeyIMFDORJVHYNXSH-LKOYAEMGSA-O
XLogP5.21
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-chlorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 91310159
1-(4-chlorophenyl)sulfonyl-N-[4-(phenylcarbamoylamino)phenyl]cyclopentane-1-carboxamide
CID 31825356
1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea
CID 142716771
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
1-anilino-3-(4-chlorophenyl)urea
CID 4167003
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-piperidin-4-ylacetic acid
CID 70082197
1-(4-chlorophenyl)-3-[3-(1-cyclopentylpyridin-1-ium-4-yl)phenyl]urea
CID 140731858
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
1-(4-chlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]urea
CID 40784836

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 90874970) is (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)C1(NC(=O)Nc2ccc(Cl)cc2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is IMFDORJVHYNXSH-LKOYAEMGSA-O. The full InChI is InChI=1S/C25H26ClN3O5S/c1-18-6-5-17-29(18,24(31)32)35(33,34)25(28-23(30)27-22-11-9-21(26)10-12-22)15-13-20(14-16-25)19-7-3-2-4-8-19/h2-4,7-15,18H,5-6,16-17H2,1H3,(H2-,27,28,30,31,32)/p+1/t18-,25?,29?/m1/s1.
What are the key properties of (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 517.03 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[(4-chlorophenyl)carbamoylamino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 90874970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).