N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide

C27H30Cl2N4O5S — CID 10121323

IUPACN-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide
SMILESCC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C27H30Cl2N4O5S/c1-17(2)33(16-25(34)20-7-12-23(28)24(29)15-20)27(36)32-21-8-3-18(4-9-21)13-14-31-26(35)19-5-10-22(11-6-19)39(30,37)38/h3-12,15,17,25,34H,13-14,16H2,1-2H3,(H,31,35)(H,32,36)(H2,30,37,38)/t25-/m1/s1
InChIKeyNEUQRUXONMKMTP-RUZDIDTESA-N
MW593.53 g/mol
LogP4.59
Rot. Bonds10

About N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide

N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide (PubChem CID 10121323) has the molecular formula C27H30Cl2N4O5S and a molecular weight of 593.53 g/mol. Its IUPAC name is N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide
PubChem CID10121323
Molecular FormulaC27H30Cl2N4O5S
Molecular Weight593.53 g/mol
Exact Mass592.13
IUPAC NameN-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide
SMILESCC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C27H30Cl2N4O5S/c1-17(2)33(16-25(34)20-7-12-23(28)24(29)15-20)27(36)32-21-8-3-18(4-9-21)13-14-31-26(35)19-5-10-22(11-6-19)39(30,37)38/h3-12,15,17,25,34H,13-14,16H2,1-2H3,(H,31,35)(H,32,36)(H2,30,37,38)/t25-/m1/s1
InChIKeyNEUQRUXONMKMTP-RUZDIDTESA-N
XLogP4.59
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide (CID 10121323) is N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide is CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide?
The InChIKey is NEUQRUXONMKMTP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30Cl2N4O5S/c1-17(2)33(16-25(34)20-7-12-23(28)24(29)15-20)27(36)32-21-8-3-18(4-9-21)13-14-31-26(35)19-5-10-22(11-6-19)39(30,37)38/h3-12,15,17,25,34H,13-14,16H2,1-2H3,(H,31,35)(H,32,36)(H2,30,37,38)/t25-/m1/s1.
What are the key properties of N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide?
N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide has a molecular weight of 593.53 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 10121323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).