1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea

C23H39Cl2N5O4S — CID 68924438

IUPAC1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea
SMILESCCNC(=O)N[C@H](CC(C)C)CN(CCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)C
InChIInChI=1S/C23H39Cl2N5O4S/c1-6-26-22(31)29-19(13-16(2)3)15-30(23(32)28-17(4)5)12-8-7-11-27-35(33,34)21-10-9-18(24)14-20(21)25/h9-10,14,16-17,19,27H,6-8,11-13,15H2,1-5H3,(H,28,32)(H2,26,29,31)/t19-/m1/s1
InChIKeyJSROINSBOSRLLE-LJQANCHMSA-N
MW552.57 g/mol
LogP4.21
Rot. Bonds14

About 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea

1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea (PubChem CID 68924438) has the molecular formula C23H39Cl2N5O4S and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea
PubChem CID68924438
Molecular FormulaC23H39Cl2N5O4S
Molecular Weight552.57 g/mol
Exact Mass551.21
IUPAC Name1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea
SMILESCCNC(=O)N[C@H](CC(C)C)CN(CCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)C
InChIInChI=1S/C23H39Cl2N5O4S/c1-6-26-22(31)29-19(13-16(2)3)15-30(23(32)28-17(4)5)12-8-7-11-27-35(33,34)21-10-9-18(24)14-20(21)25/h9-10,14,16-17,19,27H,6-8,11-13,15H2,1-5H3,(H,28,32)(H2,26,29,31)/t19-/m1/s1
InChIKeyJSROINSBOSRLLE-LJQANCHMSA-N
XLogP4.21
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-Chlorobenzenesulfonamido)ethyl]-N-cyclohexylpiperidine-1-carboxamide
CID 46381903
4-(2-chlorophenyl)sulfonyl-N-(3-methylbutyl)piperazine-1-carboxamide
CID 17418789
4-(2-chlorophenyl)sulfonyl-N-[(1S)-1-cyclopropylethyl]piperazine-1-carboxamide
CID 41356049
(2S)-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]-2-(cyclohexylcarbamoylamino)-4-methylpentanamide
CID 16063907
1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2S)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea
CID 57665673
(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide
CID 68923172
1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-4-methyl-2-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]pentyl]-3-propan-2-ylurea
CID 87625580
1-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butylamino]-4-methylpentan-2-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
CID 89376165
N-tert-butyl-4-[(4-chlorobenzenesulfonamido)methyl]piperidine-1-carboxamide
CID 49684577
(2S)-2-(cyclohexylcarbamoylamino)-N-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-4-methylpentanamide
CID 16063906
tert-butyl N-[(2S)-1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl-methylamino]-4-methylpentan-2-yl]carbamate
CID 57665558
2,4-dichloro-N-{4-[[(cyclohexylamino)carbonyl](2-hydroxyethyl)amino]butyl}benzenesulfonamide
CID 57665572

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea (CID 68924438) is 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea is CCNC(=O)N[C@H](CC(C)C)CN(CCCCNS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)NC(C)C.
What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea?
The InChIKey is JSROINSBOSRLLE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H39Cl2N5O4S/c1-6-26-22(31)29-19(13-16(2)3)15-30(23(32)28-17(4)5)12-8-7-11-27-35(33,34)21-10-9-18(24)14-20(21)25/h9-10,14,16-17,19,27H,6-8,11-13,15H2,1-5H3,(H,28,32)(H2,26,29,31)/t19-/m1/s1.
What are the key properties of 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea?
1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea has a molecular weight of 552.57 g/mol, XLogP of 4.21, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-2-(ethylcarbamoylamino)-4-methylpentyl]-3-propan-2-ylurea is sourced from PubChem (CID 68924438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).