N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

C21H29N3O3S — CID 20945101

IUPACN-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCc1[nH]c(C)c(S(=O)(=O)N(Cc2ccccc2)C(C)C)c1C(=O)N1CCCC1
InChIInChI=1S/C21H29N3O3S/c1-15(2)24(14-18-10-6-5-7-11-18)28(26,27)20-17(4)22-16(3)19(20)21(25)23-12-8-9-13-23/h5-7,10-11,15,22H,8-9,12-14H2,1-4H3
InChIKeyVOVLYCSVCSYFRU-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.47
Rot. Bonds6

About N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide

N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (PubChem CID 20945101) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
PubChem CID20945101
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
SMILESCc1[nH]c(C)c(S(=O)(=O)N(Cc2ccccc2)C(C)C)c1C(=O)N1CCCC1
InChIInChI=1S/C21H29N3O3S/c1-15(2)24(14-18-10-6-5-7-11-18)28(26,27)20-17(4)22-16(3)19(20)21(25)23-12-8-9-13-23/h5-7,10-11,15,22H,8-9,12-14H2,1-4H3
InChIKeyVOVLYCSVCSYFRU-UHFFFAOYSA-N
XLogP3.47
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide (CID 20945101) is N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is Cc1[nH]c(C)c(S(=O)(=O)N(Cc2ccccc2)C(C)C)c1C(=O)N1CCCC1.
What is the InChIKey of N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is VOVLYCSVCSYFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-15(2)24(14-18-10-6-5-7-11-18)28(26,27)20-17(4)22-16(3)19(20)21(25)23-12-8-9-13-23/h5-7,10-11,15,22H,8-9,12-14H2,1-4H3.
What are the key properties of N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide?
N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 403.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,5-dimethyl-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 20945101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).