1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea

C21H27N3O4S — CID 51944299

IUPAC1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
SMILESCCc1ccc([C@@H](C)NC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H27N3O4S/c1-3-17-7-9-18(10-8-17)16(2)22-21(25)23-19-5-4-6-20(15-19)29(26,27)24-11-13-28-14-12-24/h4-10,15-16H,3,11-14H2,1-2H3,(H2,22,23,25)/t16-/m1/s1
InChIKeyPMOUHAHTQQUTJQ-MRXNPFEDSA-N
MW417.53 g/mol
LogP3.15
Rot. Bonds6

About 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea

1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea (PubChem CID 51944299) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
PubChem CID51944299
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
SMILESCCc1ccc([C@@H](C)NC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H27N3O4S/c1-3-17-7-9-18(10-8-17)16(2)22-21(25)23-19-5-4-6-20(15-19)29(26,27)24-11-13-28-14-12-24/h4-10,15-16H,3,11-14H2,1-2H3,(H2,22,23,25)/t16-/m1/s1
InChIKeyPMOUHAHTQQUTJQ-MRXNPFEDSA-N
XLogP3.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N,N-dimethyl-2-[(3-morpholin-4-ylsulfonylphenyl)carbamoylamino]-2-phenylacetamide
CID 52522864
N-(3-morpholin-4-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 7759072
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
1-(3-acetylphenyl)-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 2956467
1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 27087813
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)pentanamide
CID 119262364
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-phenylpentanamide
CID 7758976
N-[1-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133235280
1-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680401
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 146129121
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 7733419

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea?
The IUPAC name of 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea (CID 51944299) is 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea?
The canonical SMILES for 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea is CCc1ccc([C@@H](C)NC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea?
The InChIKey is PMOUHAHTQQUTJQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-17-7-9-18(10-8-17)16(2)22-21(25)23-19-5-4-6-20(15-19)29(26,27)24-11-13-28-14-12-24/h4-10,15-16H,3,11-14H2,1-2H3,(H2,22,23,25)/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea?
1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea has a molecular weight of 417.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea is sourced from PubChem (CID 51944299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).