1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea

C22H27Cl2N5O7S2 — CID 87821215

IUPAC1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(S(C)(=O)=O)S(C)(=O)=O)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C22H27Cl2N5O7S2/c1-21(2,3)15-11-12(17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24)18(30)29-10-9-25-19(31)22(29,37(4,33)34)38(5,35)36/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32)
InChIKeyORHVEWJKEVWOPB-UHFFFAOYSA-N
MW608.53 g/mol
LogP2.58
Rot. Bonds5

About 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea

1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 87821215) has the molecular formula C22H27Cl2N5O7S2 and a molecular weight of 608.53 g/mol. Its IUPAC name is 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID87821215
Molecular FormulaC22H27Cl2N5O7S2
Molecular Weight608.53 g/mol
Exact Mass607.07
IUPAC Name1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(S(C)(=O)=O)S(C)(=O)=O)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C22H27Cl2N5O7S2/c1-21(2,3)15-11-12(17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24)18(30)29-10-9-25-19(31)22(29,37(4,33)34)38(5,35)36/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32)
InChIKeyORHVEWJKEVWOPB-UHFFFAOYSA-N
XLogP2.58
TPSA174.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.53
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

CID 58679157
CID 58679157
CID 58679158
CID 58679158
CID 58679163
CID 58679163
CID 58679240
CID 58679240
CID 58679371
CID 58679371
CID 68686806
CID 68686806
CID 91519766
CID 91519766
CID 143241016
CID 143241016
CID 159553026
CID 159553026

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (CID 87821215) is 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(S(C)(=O)=O)S(C)(=O)=O)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1.
What is the InChIKey of 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is ORHVEWJKEVWOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O7S2/c1-21(2,3)15-11-12(17(27-15)28-20(32)26-14-8-6-7-13(23)16(14)24)18(30)29-10-9-25-19(31)22(29,37(4,33)34)38(5,35)36/h6-8,11,27H,9-10H2,1-5H3,(H,25,31)(H2,26,28,32).
What are the key properties of 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 608.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-bis(methylsulfonyl)-3-oxopiperazine-1-carbonyl]-5-tert-butyl-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 87821215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).